tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C23H28BrN5O2 — CID 170973758

IUPACtert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCn1c(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc(Br)c1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C23H28BrN5O2/c1-22(2,3)31-21(30)29-12-23(13-29)9-16(10-23)20-26-19(24)18(27(20)4)14-6-7-17-15(8-14)11-25-28(17)5/h6-8,11,16H,9-10,12-13H2,1-5H3
InChIKeyGASBIHWWGVBUMU-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170973758) has the molecular formula C23H28BrN5O2 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170973758
Molecular FormulaC23H28BrN5O2
Molecular Weight486.41 g/mol
Exact Mass485.14
IUPAC Nametert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCn1c(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc(Br)c1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C23H28BrN5O2/c1-22(2,3)31-21(30)29-12-23(13-29)9-16(10-23)20-26-19(24)18(27(20)4)14-6-7-17-15(8-14)11-25-28(17)5/h6-8,11,16H,9-10,12-13H2,1-5H3
InChIKeyGASBIHWWGVBUMU-UHFFFAOYSA-N
XLogP4.85
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900399
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792325
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174227600
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 160910540
tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
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CID 118798018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170973758) is tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cn1c(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc(Br)c1-c1ccc2c(cnn2C)c1.
What is the InChIKey of tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GASBIHWWGVBUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O2/c1-22(2,3)31-21(30)29-12-23(13-29)9-16(10-23)20-26-19(24)18(27(20)4)14-6-7-17-15(8-14)11-25-28(17)5/h6-8,11,16H,9-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-bromo-1-methyl-5-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170973758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).